In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP08049AEK
Common Name	LPIP2[3',5'](28:0/0:0)
Systematic Name	1-octacosanoyl-sn-glycero-3-phosphoinositol-3,5-bisphosphate
Synonyms	-
Exact Mass	900.4166 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C37H75O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	XVNITZOMFXFYTO-ZBFAZRHRSA-N
InChI	InChI=1S/C37H75O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-24-25-26-27-31(39)51-28-30(38)29-52-58(49,50)55-37-33(41)35(53-56(43,44)45)32( 40)36(34(37)42)54-57(46,47)48/h30,32-38,40-42H,2-29H2,1H3,(H,49,50)(H2,43,44,45) (H2,46,47,48)/t30-,32?,33?,34?,35-,36?,37-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(OP(=O)(O)O)C1O)COC(CCC CCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)